GENERAL INFO

Title: 000180944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 3 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2182.74491266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1840 1.3678 -0.6802 1.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8015 -138.6947 -136.8009 -0.7695 10.5083 -2.5012

JOB |

Energies

Energy Value Units
SCF Done: -2182.74502777 Eh
Zero-point correction 0.221416 Eh
Thermal correction to Energy 0.241714 Eh
Thermal correction to Enthalpy 0.242658 Eh
Thermal correction to Gibbs Free Energy 0.168620 Eh
Sum of electronic and zero-point Energies -2182.523612 Eh
Sum of electronic and thermal Energies -2182.503314 Eh
Sum of electronic and thermal Enthalpies -2182.502370 Eh
Sum of electronic and thermal Free Energies -2182.576408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9964 -0.7339 1.4848 1.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9160 -131.6965 -138.3947 -8.6713 -1.1032 0.2155

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